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{
"id": "mp-7109",
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"structure_string": "Lu1 Si2 Pt2\n1.0\n-2.091155 2.091155 4.883044\n2.091155 -2.091155 4.883044\n2.091155 2.091155 -4.883044\nLu Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.617047 0.617047 0.000000 Si\n0.382953 0.382953 0.000000 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
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{
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"structure_string": "K4 U14 O44\n1.0\n6.982412 0.000000 0.000000\n0.000000 7.369747 0.000000\n0.000000 0.000000 19.787320\nK U O\n4 14 44\ndirect\n0.821215 0.500000 0.691995 K\n0.321215 0.500000 0.808005 K\n0.178785 0.500000 0.308005 K\n0.678785 0.500000 0.191995 K\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.028191 0.000000 0.784658 U\n0.528191 0.000000 0.715342 U\n0.971809 0.000000 0.215342 U\n0.471809 0.000000 0.284658 U\n0.056389 0.000000 0.596967 U\n0.556389 0.000000 0.903033 U\n0.943611 0.000000 0.403033 U\n0.443611 0.000000 0.096967 U\n0.769486 0.500000 0.956926 U\n0.269486 0.500000 0.543074 U\n0.230514 0.500000 0.043074 U\n0.730514 0.500000 0.456926 U\n0.000000 0.307440 0.000000 O\n0.500000 0.692560 0.500000 O\n0.000000 0.692560 0.000000 O\n0.500000 0.307440 0.500000 O\n0.031253 0.249220 0.781050 O\n0.531253 0.750780 0.718950 O\n0.968747 0.249220 0.218950 O\n0.468747 0.750780 0.281050 O\n0.968747 0.750780 0.218950 O\n0.468747 0.249220 0.281050 O\n0.031253 0.750780 0.781050 O\n0.531253 0.249220 0.718950 O\n0.085018 0.257713 0.591381 O\n0.585018 0.742287 0.908619 O\n0.914982 0.257713 0.408619 O\n0.414982 0.742287 0.091381 O\n0.914982 0.742287 0.408619 O\n0.414982 0.257713 0.091381 O\n0.085018 0.742287 0.591381 O\n0.585018 0.257713 0.908619 O\n0.694973 0.000000 0.013280 O\n0.194973 0.000000 0.486720 O\n0.305027 0.000000 0.986720 O\n0.805027 0.000000 0.513280 O\n0.933189 0.000000 0.905311 O\n0.433189 0.000000 0.594689 O\n0.066811 0.000000 0.094689 O\n0.566811 0.000000 0.405311 O\n0.708219 0.000000 0.806557 O\n0.208219 0.000000 0.693443 O\n0.291781 0.000000 0.193443 O\n0.791781 0.000000 0.306557 O\n0.840997 0.000000 0.673585 O\n0.340997 0.000000 0.826415 O\n0.159003 0.000000 0.326415 O\n0.659003 0.000000 0.173585 O\n0.884502 0.500000 0.875512 O\n0.384502 0.500000 0.624488 O\n0.115498 0.500000 0.124488 O\n0.615498 0.500000 0.375512 O\n0.837049 0.500000 0.541162 O\n0.337049 0.500000 0.958838 O\n0.162951 0.500000 0.458838 O\n0.662951 0.500000 0.041162 O\n",
"nsites": 62,
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"elements": [
"K",
"U",
"O"
],
"chemical_system": "K-O-U",
"density": 6.837624846152552,
"density_atomic": 0.06089009649959858,
"volume": 1018.2279806439252,
"volume_molar": 9.890181008400441,
"formula_full": "K4 U14 O44",
"formula_reduced": "K2U7O22",
"formula_anonymous": "A2B7C22",
"energy": -595.56314942,
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"updated_at": "2021-11-28T01:38:17.546000Z",
"spacegroup": 55
},
{
"id": "mp-705559",
"created_at": "2022-09-04T14:47:55.117240Z",
"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n9.069849 0.000000 0.000000\n-1.075577 9.754364 0.000000\n-0.369063 -1.114280 9.881797\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.848907 0.490513 0.192395 Na\n0.793805 0.789748 0.371102 Na\n0.555931 0.135244 0.398118 Na\n0.444069 0.864756 0.601882 Na\n0.206195 0.210252 0.628898 Na\n0.151093 0.509487 0.807605 Na\n0.818269 0.414805 0.534704 Ca\n0.851522 0.921066 0.036814 Ca\n0.589157 0.645637 0.962969 Ca\n0.410843 0.354363 0.037031 Ca\n0.148478 0.078934 0.963186 Ca\n0.181731 0.585195 0.465296 Ca\n0.626019 0.139080 0.066228 Zr\n0.547132 0.507512 0.328767 Zr\n0.452868 0.492488 0.671233 Zr\n0.373981 0.860920 0.933772 Zr\n0.246617 0.609109 0.142380 Si\n0.168360 0.039452 0.343381 Si\n0.911372 0.221399 0.840062 Si\n0.058527 0.833702 0.708630 Si\n0.941473 0.166298 0.291370 Si\n0.088628 0.778601 0.159938 Si\n0.831640 0.960548 0.656619 Si\n0.753383 0.390891 0.857620 Si\n0.855867 0.143003 0.972481 O\n0.964487 0.885727 0.573658 O\n0.847839 0.128513 0.695813 O\n0.701216 0.486243 0.744827 O\n0.909074 0.751855 0.161751 O\n0.931979 0.328266 0.331976 O\n0.069168 0.094504 0.192250 O\n0.755383 0.556149 0.399846 O\n0.630661 0.301251 0.938704 O\n0.585386 0.535659 0.141502 O\n0.781625 0.079594 0.229523 O\n0.436019 0.725851 0.790758 O\n0.489327 0.280480 0.602152 O\n0.562607 0.366908 0.501942 O\n0.598596 0.910064 0.010406 O\n0.401404 0.089936 0.989594 O\n0.437393 0.633092 0.498058 O\n0.510673 0.719520 0.397848 O\n0.563981 0.274149 0.209242 O\n0.218375 0.920406 0.770477 O\n0.414614 0.464341 0.858498 O\n0.369339 0.698749 0.061296 O\n0.244617 0.443851 0.600154 O\n0.930832 0.905496 0.807750 O\n0.068021 0.671734 0.668024 O\n0.090926 0.248145 0.838249 O\n0.298784 0.513757 0.255173 O\n0.152161 0.871487 0.304187 O\n0.035513 0.114273 0.426342 O\n0.144133 0.856997 0.027519 O\n0.837888 0.517599 0.971363 F\n0.729699 0.974908 0.506389 F\n0.676279 0.884523 0.709587 F\n0.323721 0.115477 0.290413 F\n0.270301 0.025092 0.493611 F\n0.162112 0.482401 0.028637 F\n",
"nsites": 60,
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"elements": [
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"F"
],
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"volume": 874.2485943654378,
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"formula_full": "Na6 Ca6 Zr4 Si8 O30 F6",
"formula_reduced": "Na3Ca3Zr2Si4(O5F)3",
"formula_anonymous": "A2B3C3D3E4F15",
"energy": -428.13225355,
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"updated_at": "2021-11-28T01:38:11.132000Z",
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},
{
"id": "mp-1207028",
"created_at": "2022-09-04T14:47:55.123485Z",
"structure_string": "Ho4 Fe2 Si4\n1.0\n2.063997 5.212801 0.000000\n-2.063997 5.212801 0.000000\n0.000000 4.833300 8.669879\nHo Fe Si\n4 2 4\ndirect\n0.998961 0.998961 0.328520 Ho\n0.001039 0.001039 0.671480 Ho\n0.811767 0.811767 0.109095 Ho\n0.188233 0.188233 0.890905 Ho\n0.728025 0.728025 0.623804 Fe\n0.271975 0.271975 0.376196 Fe\n0.653975 0.653975 0.435657 Si\n0.346025 0.346025 0.564343 Si\n0.501824 0.501824 0.125802 Si\n0.498176 0.498176 0.874198 Si\n",
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"elements": [
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],
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"formula_full": "Ho4 Fe2 Si4",
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"spacegroup": 12
},
{
"id": "mp-1105410",
"created_at": "2022-09-04T14:47:55.124444Z",
"structure_string": "Cr2 N4 O8\n1.0\n-6.416617 0.000000 1.323554\n0.000000 -6.836380 0.000000\n7.460936 0.000000 4.636469\nCr N O\n2 4 8\ndirect\n0.021236 0.000000 0.963171 Cr\n0.827900 0.500000 0.453509 Cr\n0.415763 0.000000 0.251986 N\n0.618066 0.000000 0.835300 N\n0.227266 0.500000 0.979910 N\n0.377354 0.500000 0.474502 N\n0.257206 0.165346 0.213691 O\n0.257206 0.834654 0.213691 O\n0.541457 0.000000 0.920957 O\n0.976654 0.000000 0.758952 O\n0.999924 0.293387 0.521364 O\n0.999924 0.706613 0.521364 O\n0.491494 0.500000 0.109980 O\n0.627550 0.500000 0.567625 O\n",
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],
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"formula_full": "Cr2 N4 O8",
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{
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"structure_string": "Cd4 P8 Xe20 F88\n1.0\n8.771624 0.000000 0.000000\n0.000000 14.821015 0.000000\n0.000000 0.000000 17.703455\nCd P Xe F\n4 8 20 88\ndirect\n0.906794 0.176060 0.739673 Cd\n0.406794 0.323940 0.239673 Cd\n0.406794 0.823940 0.260327 Cd\n0.906794 0.676060 0.760327 Cd\n0.630289 0.035598 0.872986 P\n0.630289 0.535598 0.627014 P\n0.140606 0.519496 0.877295 P\n0.130289 0.464402 0.372986 P\n0.640606 0.980504 0.377295 P\n0.640606 0.480504 0.122705 P\n0.140606 0.019496 0.622705 P\n0.130289 0.964402 0.127014 P\n0.139193 0.483891 0.630961 Xe\n0.849170 0.287172 0.534938 Xe\n0.645172 0.489606 0.875050 Xe\n0.877362 0.741396 0.253338 Xe\n0.145172 0.510394 0.124950 Xe\n0.377362 0.758604 0.753338 Xe\n0.849170 0.787172 0.965062 Xe\n0.877362 0.241396 0.246662 Xe\n0.645172 0.989606 0.624950 Xe\n0.377362 0.258604 0.746662 Xe\n0.411969 0.232490 0.454272 Xe\n0.911969 0.767510 0.545728 Xe\n0.349170 0.212828 0.034938 Xe\n0.145172 0.010394 0.375050 Xe\n0.139193 0.983891 0.869039 Xe\n0.349170 0.712828 0.465062 Xe\n0.639193 0.516109 0.369039 Xe\n0.911969 0.267510 0.954272 Xe\n0.639193 0.016109 0.130961 Xe\n0.411969 0.732490 0.045728 Xe\n0.070782 0.611409 0.674678 F\n0.770743 0.979850 0.311563 F\n0.685532 0.582473 0.098638 F\n0.092151 0.626262 0.851459 F\n0.404615 0.210958 0.151733 F\n0.976475 0.268610 0.065152 F\n0.258344 0.437088 0.303984 F\n0.139473 0.774067 0.745548 F\n0.752694 0.616016 0.853100 F\n0.623738 0.141673 0.897071 F\n0.206832 0.862950 0.912995 F\n0.639473 0.225933 0.254452 F\n0.515145 0.017347 0.315552 F\n0.773601 0.520390 0.569300 F\n0.611254 0.748274 0.761749 F\n0.123738 0.858327 0.102929 F\n0.761827 0.937554 0.436951 F\n0.788297 0.291375 0.423712 F\n0.507548 0.477085 0.058332 F\n0.045650 0.631499 0.101250 F\n0.270743 0.520150 0.811563 F\n0.685532 0.082473 0.401362 F\n0.642651 0.431128 0.653929 F\n0.493571 0.552235 0.687781 F\n0.788297 0.791375 0.076288 F\n0.770743 0.479850 0.188437 F\n0.515145 0.517347 0.184448 F\n0.476475 0.731390 0.934848 F\n0.185532 0.917527 0.598638 F\n0.545650 0.368501 0.898750 F\n0.354185 0.228830 0.337663 F\n0.288297 0.208625 0.923712 F\n0.070782 0.111409 0.825322 F\n0.592151 0.873738 0.351459 F\n0.976475 0.768610 0.434848 F\n0.258344 0.937088 0.196016 F\n0.008786 0.990610 0.060992 F\n0.761827 0.437554 0.063049 F\n0.008786 0.490610 0.439008 F\n0.123738 0.358327 0.397071 F\n0.758344 0.062912 0.803984 F\n0.142651 0.068872 0.153929 F\n0.904615 0.289042 0.651733 F\n0.273601 0.979610 0.069300 F\n0.273601 0.479610 0.430700 F\n0.261827 0.562446 0.936951 F\n0.288297 0.708625 0.576288 F\n0.092151 0.126262 0.648541 F\n0.545650 0.868501 0.601250 F\n0.045650 0.131499 0.398750 F\n0.252694 0.883984 0.353100 F\n0.404615 0.710958 0.348267 F\n0.611254 0.248274 0.738251 F\n0.007548 0.522915 0.941668 F\n0.015145 0.482653 0.815552 F\n0.261827 0.062446 0.563049 F\n0.706832 0.637050 0.412995 F\n0.706832 0.137050 0.087005 F\n0.758344 0.562912 0.696016 F\n0.993571 0.947765 0.187781 F\n0.270743 0.020150 0.688437 F\n0.773601 0.020390 0.930700 F\n0.139473 0.274067 0.754452 F\n0.854185 0.271170 0.837663 F\n0.508786 0.509390 0.560992 F\n0.570782 0.888591 0.174678 F\n0.507548 0.977085 0.441668 F\n0.493571 0.052235 0.812219 F\n0.623738 0.641673 0.602929 F\n0.142651 0.568872 0.346071 F\n0.111254 0.751726 0.261749 F\n0.111254 0.251726 0.238251 F\n0.252694 0.383984 0.146900 F\n0.639473 0.725933 0.245548 F\n0.007548 0.022915 0.558332 F\n0.752694 0.116016 0.646900 F\n0.476475 0.231390 0.565152 F\n0.904615 0.789042 0.848267 F\n0.570782 0.388591 0.325322 F\n0.993571 0.447765 0.312219 F\n0.642651 0.931128 0.846071 F\n0.508786 0.009390 0.939008 F\n0.015145 0.982653 0.684448 F\n0.185532 0.417527 0.901362 F\n0.854185 0.771170 0.662337 F\n0.206832 0.362950 0.587005 F\n0.354185 0.728830 0.162337 F\n0.592151 0.373738 0.148541 F\n",
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{
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"structure_string": "Cs2 Na1 Sr1 F6\n1.0\n0.000000 4.719325 4.719325\n4.719325 0.000000 4.719325\n4.719325 4.719325 0.000000\nCs Na Sr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sr\n0.254497 0.745503 0.745503 F\n0.254497 0.745503 0.254497 F\n0.745503 0.254497 0.745503 F\n0.745503 0.745503 0.254497 F\n0.254497 0.254497 0.745503 F\n0.745503 0.254497 0.254497 F\n",
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}